ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate

C31H35ClN2O6S — CID 59174244

IUPACethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2c(C)cc(-c3cccc(NS(=O)(=O)c4cc(C)c(Cl)cc4C)c3)cc2C)CCOCC1
InChIInChI=1S/C31H35ClN2O6S/c1-6-40-30(36)31(10-12-39-13-11-31)33-29(35)28-21(4)14-24(15-22(28)5)23-8-7-9-25(18-23)34-41(37,38)27-17-19(2)26(32)16-20(27)3/h7-9,14-18,34H,6,10-13H2,1-5H3,(H,33,35)
InChIKeyCWLSJRGECOKXFF-UHFFFAOYSA-N
MW599.15 g/mol
LogP5.88
Rot. Bonds8

About ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate

ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate (PubChem CID 59174244) has the molecular formula C31H35ClN2O6S and a molecular weight of 599.15 g/mol. Its IUPAC name is ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate
PubChem CID59174244
Molecular FormulaC31H35ClN2O6S
Molecular Weight599.15 g/mol
Exact Mass598.19
IUPAC Nameethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2c(C)cc(-c3cccc(NS(=O)(=O)c4cc(C)c(Cl)cc4C)c3)cc2C)CCOCC1
InChIInChI=1S/C31H35ClN2O6S/c1-6-40-30(36)31(10-12-39-13-11-31)33-29(35)28-21(4)14-24(15-22(28)5)23-8-7-9-25(18-23)34-41(37,38)27-17-19(2)26(32)16-20(27)3/h7-9,14-18,34H,6,10-13H2,1-5H3,(H,33,35)
InChIKeyCWLSJRGECOKXFF-UHFFFAOYSA-N
XLogP5.88
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.15
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate?
The IUPAC name of ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate (CID 59174244) is ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate?
The canonical SMILES for ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate is CCOC(=O)C1(NC(=O)c2c(C)cc(-c3cccc(NS(=O)(=O)c4cc(C)c(Cl)cc4C)c3)cc2C)CCOCC1.
What is the InChIKey of ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate?
The InChIKey is CWLSJRGECOKXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O6S/c1-6-40-30(36)31(10-12-39-13-11-31)33-29(35)28-21(4)14-24(15-22(28)5)23-8-7-9-25(18-23)34-41(37,38)27-17-19(2)26(32)16-20(27)3/h7-9,14-18,34H,6,10-13H2,1-5H3,(H,33,35).
What are the key properties of ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate?
ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate has a molecular weight of 599.15 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate is sourced from PubChem (CID 59174244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).